[Wien] Regarding mBJ plus U

Wed Mar 9 15:14:44 CET 2016

Dear P . Blaha
Sir, I don't have f state, I applied on Ti , in which I have d-state.
Regards
Sikander
On 9 Mar 2016 06:28, "Peter Blaha" <pblaha at theochem.tuwien.ac.at> wrote:

> mBJ works very well for bandgaps of s,p and even 3d electrons. HOwever, it
> is too weak to handle the atomic-like 4f electrons properly.
>
> xxx+U can handle the 4f electrons, but still very often the gap is too
> small (because it is then determined by the "other electrons" in 4f
> compounds), or one would need an unphysically large value of U.
>
> A combination of mBJ+U with a rather moderate U value looks quite good in
> many cases ....
>
> Am 08.03.2016 um 22:37 schrieb Fecher, Gerhard:
>
>> May be it is off-topic, but what is the physics behind mBJ+U ?
>> or is that just a question on why a feature of Wien2k does not work as
>> expected ?
>>
>> Ciao
>> Gerhard
>>
>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>> "I think the problem, to be quite honest with you,
>> is that you have never actually known what the question is."
>>
>> ====================================
>> Dr. Gerhard H. Fecher
>> Institut of Inorganic and Analytical Chemistry
>> Johannes Gutenberg - University
>> 55099 Mainz
>> and
>> Max Planck Institute for Chemical Physics of Solids
>> 01187 Dresden
>> ________________________________________
>> Von: wien-bounces at zeus.theochem.tuwien.ac.at [
>> wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [
>> L-marks at northwestern.edu]
>> Gesendet: Dienstag, 8. März 2016 18:20
>> An: A Mailing list for WIEN2k users
>> Betreff: Re: [Wien] Regarding mBJ plus U
>>
>> Repeating myself, please run the command I sent. All anyone can do with
>> the information you have provided to date is guess, probably wrong.
>>
>> On Tue, Mar 8, 2016 at 10:37 AM, sikander Azam <
>> sikander.physicst at gmail.com<mailto:sikander.physicst at gmail.com>> wrote:
>> Dear Laurence Marks<
>> https://plus.google.com/u/0/115978139881852385108?prsrc=4>
>> Thanks for your reply, Sir, actually we did mBJ+U calculations for parent
>> compound. We got the convergence. Then we produce the vacancies in the
>> parent compound, for that when we run the mBJ+U we get this problem i.e.
>> the energy is not converged.
>> So this is the only worry that why our calculations is not converging.
>> Firstly we give 60 cycles, then 80, but this also didn't solve our problem
>> i.e. we didnt got the convergence.
>>
>>
>> Note: By grep :DIS *.scf we get 0.21815 0.21815 0.21815 ..........20 times
>> and by grep :ENE *.scf we get 0.5014 0.5014
>> .............................20 times
>>
>> with best regard
>> Azam
>>
>>
>>
>>
>> On Tue, Mar 8, 2016 at 6:31 AM, Laurence Marks <L-marks at northwestern.edu
>> <mailto:L-marks at northwestern.edu>> wrote:
>> Please run the command below and post the result; it will provide some
>> information about what is going on (although it may not answer everything).
>> You can either run it in a linux shell (under bash) or paste it to a file
>> (e.g. ~/bin/Check, $WIENROOT/Check or $WIENROOT/Check_lapw), do a "chmod
>> a+x file" then just do "Check" (or whatever name you used).
>>
>> tail -n 100000 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS
>> -e :ENE -e :CHARG -e PRATT \
>> -e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \
>> grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \
>> tail -n 50
>>
>>
>> On Tue, Mar 8, 2016 at 8:17 AM, sikander Azam <
>> sikander.physicst at gmail.com<mailto:sikander.physicst at gmail.com>> wrote:
>>
>> Dear Gavin abin
>> Thanks Sir for the reply, but I ran it for 60 cycle two times with
>> commands
>> runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
>> Regards
>> Sikander
>>
>> On 8 Mar 2016 14:36, "Gavin Abo" <gsabo at crimson.ua.edu<mailto:
>> gsabo at crimson.ua.edu>> wrote:
>> How many cycles did the calculation run for and what did you set for the
>> maximum number of iterations (i.e., the number that you set for the -i
>> option)?
>>
>> If you did not use the -i option, just
>>
>> run_lapw or runsp_lapw
>>
>> The program will run up to 40 cycles by default.
>>
>> It is common for a mBJ calculation to not be able to reach converge
>> within 40 cycles [1-3], which is why it suggests during the running of
>> init_mbj that you increase the maximum number of interactions.  The example
>> the init_mbj script gives is to set -i to 80:
>>
>> run_lapw -i 80 (or runsp_lapw -i 80)
>>
>> [1]
>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html
>> [2]
>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html
>> [3]
>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html
>>
>> On 3/8/2016 3:51 AM, sikander Azam wrote:
>>
>> Dear all
>> I am doing calculations using mBJ plus U, but when the calculations
>> complete, I get that energy is not converged. But when I check the SCF file
>> I get a constant value of 0.52341000 for energy convergence and 0.345680000
>> values for charge convergence.
>> So I don't understand on the logic. please help me that what should I do.
>> Should I continue with these calculations and find the properties or some
>> one will give me some suggestions.
>> Thanks in advance.
>> Regards
>> Azam
>>
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>>
>>
>>
>> --
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Gyorgi
>> www.numis.northwestern.edu<http://www.numis.northwestern.edu> ;
>> Corrosion in 4D: MURI4D.numis.northwestern.edu<
>> http://MURI4D.numis.northwestern.edu>
>> Partner of the CFW 100% program for gender equity,
>> www.cfw.org/100-percent<http://www.cfw.org/100-percent>
>> Co-Editor, Acta Cryst A
>>
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>>
>>
>>
>>
>>
>> --
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Gyorgi
>> www.numis.northwestern.edu<http://www.numis.northwestern.edu> ;
>> Corrosion in 4D: MURI4D.numis.northwestern.edu<
>> http://MURI4D.numis.northwestern.edu>
>> Partner of the CFW 100% program for gender equity,
>> www.cfw.org/100-percent<http://www.cfw.org/100-percent>
>> Co-Editor, Acta Cryst A
>> _______________________________________________
>> Wien mailing list
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>> SEARCH the MAILING-LIST at:
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>>
>>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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